Theoretical study on the adsorption characteristics of toxic gases on Rh and Ru-doped two-dimensional GaN

IF 3.9 Q3 PHYSICS, CONDENSED MATTER

Computational Condensed Matter Pub Date : 2025-08-27 DOI:10.1016/j.cocom.2025.e01123

Zengming Qin , XuZhou Sun , ZeJun Xu, HaiBao Li

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Abstract

This investigation employed density functional theory (DFT) calculations to systematically examine the interaction mechanisms between CO, NO₂, H₂S and NH₃ gases and Rh-/Ru-doped GaN monolayers. The study provides a thorough evaluation of multiple adsorption configurations, including analyses of electronic characteristics, work function variations, detection sensitivities, and desorption time constants.The results illustrate that the binding energies of Rh-GaN and Ru-GaN 2D monolayer are −9.325 eV and −10.972 eV, respectively, and they have high stability. The adsorption type of CO and NO₂ on Rh-GaN and Ru-GaN 2D membranes corresponds to chemical adsorption, and the adsorption type of H₂S and NH₃ on Rh-GaN and Ru-GaN 2D monolayer membranes resides in physical adsorption. Moreover, Rh-GaN and Ru-GaN nanomaterials have great potential for the detection of CO and NO₂. This study clarifies the gas sensing ability of Rh-GaN and Ru-GaN monolayers, and provides a theoretical basis for their practical application in the detection of toxic gases.

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有毒气体在Rh和ru掺杂二维GaN上吸附特性的理论研究

本研究采用密度泛函理论（DFT）计算系统地研究了CO， NO2， H2S和NH3气体与Rh / ru掺杂GaN单层之间的相互作用机制。该研究提供了多种吸附构型的全面评估，包括电子特性、功函数变化、检测灵敏度和解吸时间常数的分析。结果表明，Rh-GaN和Ru-GaN二维单层的结合能分别为- 9.325 eV和- 10.972 eV，具有较高的稳定性。CO和NO2在Rh-GaN和Ru-GaN二维膜上的吸附类型为化学吸附，H2S和NH3在Rh-GaN和Ru-GaN二维单层膜上的吸附类型为物理吸附。此外，Rh-GaN和Ru-GaN纳米材料在CO和NO2的检测方面具有很大的潜力。本研究阐明了Rh-GaN和Ru-GaN单层的气敏能力，为其在有毒气体检测中的实际应用提供了理论依据。

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